Researchers: Jean-Claude Bradley, William E Acree Jr., Andrew SID Lang
License: CC0
Sets and models are numbered to be consistent with the labels in the ONSChallenge Open Notebook
CDK001 Modeling the solubility of organic compounds in 1-octanol
Abraham General Solvation Model
The Abraham general solvation model can be used to predict the solubility of organic compounds in organic solvents via the linear free energy relationship (LFER):
Log S = Log S_aqueous + c + e * E + s * S + a * A + b * B + v * V
where c, e, s, a, b, v are the standard Abraham solvent coefficients and E, S, A, B, V are the solute descriptors. In certain circumstances it is advantageous to use the LFER:
Log S = Log S_aqueous + e_0 * E + s_0 * S + a_0 * A + b_0 * B + v_0 * V
where e_0, s_0, a_0, b_0, v_0 are the (c=0) - regressed solvent coefficients.
Abraham Descriptors
AD004 CDK-based random forest models for Abraham descriptors E, S, A, B, and V.
Abraham Solvent Coefficients
Solvent Coefficient Models AS005 Optimizing ethanol water solubilities. AS004 Predicting the solvent coefficients of sustainable solvents with a view of possible common solvent replacement. AS003 CDK-based random forest models for Abraham model solvent coefficients e, s, a, b, and v.
Solubility & Partition Coefficients
Researchers: Jean-Claude Bradley, William E Acree Jr., Andrew SID LangLicense: CC0
Sets and models are numbered to be consistent with the labels in the ONSChallenge Open Notebook
Datasets
ONSAD001 (xlsx). Compounds with Known Abraham Descriptors. A collection of 3179 compounds from the literature. doi: 10.6084/m9.figshare.1176994Descriptors calculated on-the-fly using solubility data from the ONSChallenge.
Specific Solubility Models
CDK-Based Models
CDK001 Modeling the solubility of organic compounds in 1-octanolAbraham General Solvation Model
The Abraham general solvation model can be used to predict the solubility of organic compounds in organic solvents via the linear free energy relationship (LFER):Log S = Log S_aqueous + c + e * E + s * S + a * A + b * B + v * V
where c, e, s, a, b, v are the standard Abraham solvent coefficients and E, S, A, B, V are the solute descriptors. In certain circumstances it is advantageous to use the LFER:
Log S = Log S_aqueous + e_0 * E + s_0 * S + a_0 * A + b_0 * B + v_0 * V
where e_0, s_0, a_0, b_0, v_0 are the (c=0) - regressed solvent coefficients.
Abraham Descriptors
AD004 CDK-based random forest models for Abraham descriptors E, S, A, B, and V.Abraham Solvent Coefficients
Solvent Coefficient ModelsAS005 Optimizing ethanol water solubilities.
AS004 Predicting the solvent coefficients of sustainable solvents with a view of possible common solvent replacement.
AS003 CDK-based random forest models for Abraham model solvent coefficients e, s, a, b, and v.
Partitioning Processes
Blood-tissue partition coefficients. Finding solvents whose solubility values model blood-tissue partition coefficients.